3-chloro-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 588908
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12n(nc(c1Cl)C(=O)O)cc(cn2)c1ccc(C(N2CCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1cnc2n(c1)nc(c2Cl)C(=O)O)N1CCCC1
• InChI: InChI=1S/C19H19ClN4O2/c1-12(23-8-2-3-9-23)13-4-6-14(7-5-13)15-10-21-18-16(20)17(19(25)26)22-24(18)11-15/h4-7,10-12H,2-3,8-9H2,1H3,(H,25,26)
• InChIKey: KNXQHKFXGUJFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 3-chloro-6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9972348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9794689
• LogD (pH = 7.4): 0.97936493
• Log P: 0.98020816
• 摩尔折射率: 111.1013 cm^3
• 极化性: 39.44836 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4